Information card for entry 7116149

Structure parameters

• Common name: [IrCl(COD)(IMesBr)]
• Formula: C29 H34 Br2 Cl Ir N2
• Calculated formula: C29 H34 Br2 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N(C(Br)=C(Br)N4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Air stable NHCs: a study of stereoelectronics and metallorganic catalytic activity
• Authors of publication: Samantha K. Furfari; Matthew R. Gyton; Daniel Twycross; Marcus L. Cole
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 74
• a: 12.9409 ± 0.0003 Å
• b: 11.8975 ± 0.0003 Å
• c: 19.1295 ± 0.0005 Å
• α: 90°
• β: 109.446 ± 0.001°
• γ: 90°
• Cell volume: 2777.25 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No